[Wien] Coult not reproduced results of CoSb3

[fatima DFT]

Sir, See my pointwise answer:


> Did you save case.in0 after you changed to option 15 ?
>

Yes, I saved after case.in0 after replacing PBE with 15.


> and did you NOT run again the initialisation (for PBE) after you changed
> to option 15 in case.in0 ?
>

I did not run init_lapw again after replacing PBE with 15.

>
> If you use the new switches EX_... etc, and the results differ from
> earlier work, may be you have to set to the same correlation energy and
> potential  (EC_xxx, VC_xxx) , that was used by Madsen
>

Sir, I do not know which switched Pof. Madsen used for EC_xx and VC_xx. It
is not mentioned in the paper so simpley I used NONE. Could you please tell
me what switched I should use with EC/VC_xxx?

Regards
Fatima


>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von fatima
> DFT [fatimadft5 at gmail.com]
> Gesendet: Montag, 15. Mai 2017 11:56
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Coult not reproduced results of CoSb3
>
> Sir, I did not test the options 25 and 26 but I tested option 15 which is
> exactly same as PBE. So, the option 15 is not the correct option.
>  I initialised the case with option 15. when I saw case.in0 file PBE was
> printed there. I replaced that PBE with "15" and calculated further
> properties.
> In another directory, I ran the case with PBE option and compared results
> obtained from both and both are exactly same.
>
> Option EX_EV93 EC_NONE VX_EV93 VC_NONE gave me quite different results but
> then mu results are not in agreement with the reported in the test case of
> Boltztrap.
>
> Please correct me where I have mistaken? My thermoelectric properties are
> quite different that reported in test case.
>
> Warm regards
> Fatima
>
>
> On Mon, May 15, 2017 at 12:24 PM, Fecher, Gerhard <fecher at uni-mainz.de
> <mailto:fecher at uni-mainz.de>> wrote:
> If I read the code correctly then options 15, 25, and 26 should still be
> related to the functional of Engel and Vosco
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-
> bounces at zeus.theochem.tuwien.ac.at>] im Auftrag von fatima DFT [
> fatimadft5 at gmail.com<mailto:fatimadft5 at gmail.com>]
> Gesendet: Samstag, 13. Mai 2017 23:18
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] Coult not reproduced results of CoSb3
>
> Dear Sir
>
> I tried to reproduce the case.trace and case.condtens provide with
> Boltztrap test case.
> I took CoSb3.struct<https://sites.google.com/site/dftfatima5/
> letter/mailing-list-queries/CoSb3_ex.struct> file and run it with
> EX_EV93 EC_NONE VX_EV93 VC_NONE (which is supposed for EV approach),
> RKMax=5.5, numk 300 shifted, non-sp,  -ecut -6 Gmax=12,   and then after
> scf I took  24000 non-shifted mesh after as mentioned in the calculation
> part of the original paper of Boltztrap: Madsen et al. Commun. 2006 under
> section: 3.1.2. Test case: CoSb3.
>
> scf was run using:  run_lapw -p -i 300 -ec 0.00001 -cc 0.0001
>
> I see in the case of CoSb3 the authors reported FER: 0.55475(Ry) for a
> thermoelectric part but here I am getting 0.6497801651 with a gap 0.0554 Ry.
> .
> A complete scf run is here: CoSb3_15.tar.gz<https://sites.
> google.com/site/dftfatima5/letter/mailing-list-queries/CoSb3_15.tar.gz>,
>
>
> I also tested scf with option 15 (EV-GGA as suggested by Prof Fecher
> Fecher<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/
> msg04252.html> and Dr. <http://www.mail-archive.com/
> wien at zeus.theochem.tuwien.ac.at/msg03990.html> Tran<
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03990.html>
> got FER:  0.4971964326,  GAP 0.0443(Ry). If I run init_lapw for option 15
> then it runs for PBE-GGA while prof Fecher and Dr. Tran suggested option 15
> for EV-GGA.
>
> Could you please correct me where I did a mistake?
>
> Warm regards
>
> Fatima
> _______________________________________________
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>
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